N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyridin-2-amine

C16H17ClN2O — CID 15956116

IUPACN-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyridin-2-amine
SMILESCC(C)=CCOc1cc(Nc2ccccn2)ccc1Cl
InChIInChI=1S/C16H17ClN2O/c1-12(2)8-10-20-15-11-13(6-7-14(15)17)19-16-5-3-4-9-18-16/h3-9,11H,10H2,1-2H3,(H,18,19)
InChIKeyNTNMLJOHMVHCDD-UHFFFAOYSA-N
MW288.78 g/mol
LogP4.82
Rot. Bonds5

About N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyridin-2-amine

N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyridin-2-amine (PubChem CID 15956116) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyridin-2-amine
PubChem CID15956116
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC NameN-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyridin-2-amine
SMILESCC(C)=CCOc1cc(Nc2ccccn2)ccc1Cl
InChIInChI=1S/C16H17ClN2O/c1-12(2)8-10-20-15-11-13(6-7-14(15)17)19-16-5-3-4-9-18-16/h3-9,11H,10H2,1-2H3,(H,18,19)
InChIKeyNTNMLJOHMVHCDD-UHFFFAOYSA-N
XLogP4.82
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyridin-2-amine?
The IUPAC name of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyridin-2-amine (CID 15956116) is N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyridin-2-amine.
What is the SMILES notation for N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyridin-2-amine?
The canonical SMILES for N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyridin-2-amine is CC(C)=CCOc1cc(Nc2ccccn2)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyridin-2-amine?
The InChIKey is NTNMLJOHMVHCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-12(2)8-10-20-15-11-13(6-7-14(15)17)19-16-5-3-4-9-18-16/h3-9,11H,10H2,1-2H3,(H,18,19).
What are the key properties of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyridin-2-amine?
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyridin-2-amine has a molecular weight of 288.78 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyridin-2-amine is sourced from PubChem (CID 15956116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).